6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one

C21H24FN7O2 — CID 169299891

IUPAC6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one
SMILESCN(c1cnc(-c2cc3cnn(C)c(=O)c3cc2O)nn1)[C@H]1C[C@]2(C)CCC(N2)[C@H]1F
InChIInChI=1S/C21H24FN7O2/c1-21-5-4-14(25-21)18(22)15(8-21)28(2)17-10-23-19(27-26-17)13-6-11-9-24-29(3)20(31)12(11)7-16(13)30/h6-7,9-10,14-15,18,25,30H,4-5,8H2,1-3H3/t14?,15-,18+,21-/m0/s1
InChIKeyKENQUFUOPAQQIR-XRMYHPMYSA-N
MW425.47 g/mol
LogP1.55
Rot. Bonds3

About 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one

6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one (PubChem CID 169299891) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one.

Molecular Properties

Compound Name6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one
PubChem CID169299891
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one
SMILESCN(c1cnc(-c2cc3cnn(C)c(=O)c3cc2O)nn1)[C@H]1C[C@]2(C)CCC(N2)[C@H]1F
InChIInChI=1S/C21H24FN7O2/c1-21-5-4-14(25-21)18(22)15(8-21)28(2)17-10-23-19(27-26-17)13-6-11-9-24-29(3)20(31)12(11)7-16(13)30/h6-7,9-10,14-15,18,25,30H,4-5,8H2,1-3H3/t14?,15-,18+,21-/m0/s1
InChIKeyKENQUFUOPAQQIR-XRMYHPMYSA-N
XLogP1.55
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
CID 169299907
7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one
CID 169299794
6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one
CID 169299776
4-[4-[6-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167369748
4-fluoro-6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one
CID 169299909
7-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxy-3-(trideuteriomethyl)quinazolin-4-one
CID 169299760
4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one
CID 166580779
7-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one
CID 169299879
7-[6-[[(1S,13R,15R,16S)-16-fluoro-2-azabicyclo[11.3.2]octadecan-15-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxy-2-methylchromen-4-one
CID 174110218
4-fluoro-6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one
CID 169299773
4-fluoro-6-[6-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
CID 169299823
7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxy-3-methylchromen-4-one
CID 169299826

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one?
The IUPAC name of 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one (CID 169299891) is 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one.
What is the SMILES notation for 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one?
The canonical SMILES for 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one is CN(c1cnc(-c2cc3cnn(C)c(=O)c3cc2O)nn1)[C@H]1C[C@]2(C)CCC(N2)[C@H]1F.
What is the InChIKey of 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one?
The InChIKey is KENQUFUOPAQQIR-XRMYHPMYSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-21-5-4-14(25-21)18(22)15(8-21)28(2)17-10-23-19(27-26-17)13-6-11-9-24-29(3)20(31)12(11)7-16(13)30/h6-7,9-10,14-15,18,25,30H,4-5,8H2,1-3H3/t14?,15-,18+,21-/m0/s1.
What are the key properties of 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one?
6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one has a molecular weight of 425.47 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one is sourced from PubChem (CID 169299891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).